2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile

C13H7ClF3N3 — CID 15264927

IUPAC2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(c1cccc(C(F)(F)F)c1)c1ccc(Cl)nn1
InChIInChI=1S/C13H7ClF3N3/c14-12-5-4-11(19-20-12)10(7-18)8-2-1-3-9(6-8)13(15,16)17/h1-6,10H
InChIKeyQABYBGDTIUTRLH-UHFFFAOYSA-N
MW297.67 g/mol
LogP3.80
Rot. Bonds2

About 2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile

2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 15264927) has the molecular formula C13H7ClF3N3 and a molecular weight of 297.67 g/mol. Its IUPAC name is 2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID15264927
Molecular FormulaC13H7ClF3N3
Molecular Weight297.67 g/mol
Exact Mass297.03
IUPAC Name2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(c1cccc(C(F)(F)F)c1)c1ccc(Cl)nn1
InChIInChI=1S/C13H7ClF3N3/c14-12-5-4-11(19-20-12)10(7-18)8-2-1-3-9(6-8)13(15,16)17/h1-6,10H
InChIKeyQABYBGDTIUTRLH-UHFFFAOYSA-N
XLogP3.80
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.67
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile (CID 15264927) is 2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile is N#CC(c1cccc(C(F)(F)F)c1)c1ccc(Cl)nn1.
What is the InChIKey of 2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is QABYBGDTIUTRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N3/c14-12-5-4-11(19-20-12)10(7-18)8-2-1-3-9(6-8)13(15,16)17/h1-6,10H.
What are the key properties of 2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 297.67 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 15264927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).